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403646-45-7

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Basic Information
CAS No.: 403646-45-7
Name: 3-BROMO-2-(TRIFLUOROMETHOXY)BENZOIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 403646-45-7 (3-BROMO-2-(TRIFLUOROMETHOXY)BENZOIC ACID)
Formula: C8H4BrF3O3
Molecular Weight: 285.017
Synonyms: 3-BROMO-2-(TRIFLUOROMETHOXY)BENZOIC ACID
Density: 1.798g/cm3
Boiling Point: 280.957 °C at 760 mmHg
Flash Point: 123.719 °C
PSA: 46.53000
LogP: 3.04590
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Specification

This chemical is called Benzoic acid, 3-bromo-2-(trifluoromethoxy)-, and its systematic name is 3-bromo-2-(trifluoromethoxy)benzoic acid. With the molecular formula of C8H4BrF3O3, its molecular weight is 285.01. The CAS registry number of this chemical is 403646-45-7.  
 
Other characteristics of the Benzoic acid, 3-bromo-2-(trifluoromethoxy)- can be summarised as followings: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 46.53 Å2; (7)Index of Refraction: 1.518; (8)Molar Refractivity: 48.009 cm3; (9)Molar Volume: 158.541 cm3; (10)Polarizability: 19.032×10-24cm3; (11)Surface Tension: 40.594 dyne/cm; (12)Density: 1.798 g/cm3; (13)Flash Point: 123.719 °C; (14)Enthalpy of Vaporization: 54.896 kJ/mol; (15)Boiling Point: 280.957 °C at 760 mmHg; (16)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Brc1cccc(c1OC(F)(F)F)C(=O)O
2.InChI: InChI=1/C8H4BrF3O3/c9-5-3-1-2-4(7(13)14)6(5)15-8(10,11)12/h1-3H,(H,13,14)
3.InChIKey: CSHDITITKWDULQ-UHFFFAOYAZ